2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine

C13H18N4O3 — CID 79880954

IUPAC2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
SMILESCCC(CC)(CN)Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C13H18N4O3/c1-3-13(4-2,8-14)16-12-15-10-6-5-9(17(18)19)7-11(10)20-12/h5-7H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyZMNVEHJZDBGCQI-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.67
Rot. Bonds6

About 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine

2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine (PubChem CID 79880954) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
PubChem CID79880954
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
SMILESCCC(CC)(CN)Nc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C13H18N4O3/c1-3-13(4-2,8-14)16-12-15-10-6-5-9(17(18)19)7-11(10)20-12/h5-7H,3-4,8,14H2,1-2H3,(H,15,16)
InChIKeyZMNVEHJZDBGCQI-UHFFFAOYSA-N
XLogP2.67
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-tert-butyl-2-[(6-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356783
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79883572
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine (CID 79880954) is 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine is CCC(CC)(CN)Nc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine?
The InChIKey is ZMNVEHJZDBGCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-13(4-2,8-14)16-12-15-10-6-5-9(17(18)19)7-11(10)20-12/h5-7H,3-4,8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine?
2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine has a molecular weight of 278.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine is sourced from PubChem (CID 79880954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).